(2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide

C21H31N3O4S — CID 42618132

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H31N3O4S/c1-22-20(25)18-13-8-14-24(18)21(26)19(17-11-6-3-7-12-17)23-29(27,28)15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19,23H,3,6-8,11-15H2,1H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyCLLPEYTZAVBEBL-RBUKOAKNSA-N
MW421.56 g/mol
LogP1.79
Rot. Bonds7

About (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 42618132) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID42618132
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H31N3O4S/c1-22-20(25)18-13-8-14-24(18)21(26)19(17-11-6-3-7-12-17)23-29(27,28)15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19,23H,3,6-8,11-15H2,1H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyCLLPEYTZAVBEBL-RBUKOAKNSA-N
XLogP1.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide (CID 42618132) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is CLLPEYTZAVBEBL-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-22-20(25)18-13-8-14-24(18)21(26)19(17-11-6-3-7-12-17)23-29(27,28)15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19,23H,3,6-8,11-15H2,1H3,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42618132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).